CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194689_p7_t0 (2537325)

Formula C₁₈H₁₆N₃O₃

MW 322.34

InChIKey DYHKEGKDOOZETF-VDWYSDLVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 2.1196

PSA 79.14

MR 91.4611

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.70423

PM7_Total_Energy_ev -3863.2697

PM7_Electronic_Energy_ev -28696.03563

PM7_Dipole_Debye 7.25567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.687

PM7_LUMO_Energy_ev -5.071

PM7_COSMO_Area_square_ang 328.29

PM7_COSMO_Volue_cubic_ang 370.98

PM7_Electron_Affinity_ev 5.071

PM7_Ionization_Energy_ev 11.687

PM7_Energy_Gap_ev 6.616

PM7_Global_Hardness_ev 3.308

PM7_Global_Softness_ev 0.3022974607013301

PM7_Chemical_Potential_ev -8.379

PM7_Electronigativity_ev 8.379

PM7_Back_Donation_Energy_ev -0.827

PM7_Electrophilicity_ev 10.611795798065296

OPENEYE_Name (4~{Z})-2-anilino-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylene)-1~{H}-imidazol-3-ium-5-one

SMILES c1ccc(cc1)NC2=[NH+]C(=Cc3ccc4c(c3)OCCO4)C(=O)N2

Canonical_SMILES O=c1[nH]c([nH]/c/1=Cc1ccc2c(c1)OCCO2)Nc1ccccc1

InChI 1/C18H15N3O3/c22-17-14(20-18(21-17)19-13-4-2-1-3-5-13)10-12-6-7-15-16(11-12)24-9-8-23-15/h1-7,10-11H,8-9H2,(H2,19,20,21,22)/p+1/fC18H16N3O3/h19-21H/q+1

InChI_3D 1S/C18H16N3O3/c22-17-14(20-18(21-17)19-13-4-2-1-3-5-13)10-12-6-7-15-16(11-12)24-9-8-23-15/h1-7,10-11,19-20H,8-9H2,(H,21,22)/b14-10-

AuxInfo 1/1/N:1,2,3,5,6,4,7,17,18,16,8,9,10,13,11,12,14,15,21,19,20,22,23,24/E:(2,3)(4,5)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCN+NNOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;;s13;;s9w13;;s17;s13d15;s14s15;s10s15;d14;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s17;s18;s18;s20;s21;s19;/rC:4.4991,-.7577,0;3.5485,-1.0682,0;4.7111,.2196,0;-.7744,-2.536,0;2.8023,-.3946,0;3.965,.8932,0;-.3706,-3.4569,0;.8114,-1.8296,0;-.1833,-1.7223,0;3.0068,.5895,0;.63,-3.5562,0;1.2221,-2.7432,0;;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;2.0346,-4.5792,0;2.6267,-3.7663,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-1.2577,1.2606,0;1.0324,-4.4747,0;2.2165,-2.849,0;4.8702,-1.0927,0;3.4446,-1.5573,0;5.1871,.3728,0;-1.2715,-2.4823,0;2.3271,-.5499,0;4.071,1.3819,0;-.6645,-3.8615,0;1.1051,-1.425,0;-1.086,-.7553,0;1.8969,-5.0598,0;2.4839,-4.7986,0;2.974,-4.126,0;3.0411,-3.4864,0;.4999,2.0426,0;2.3692,1.7486,0;1.2948,-.4048,0;

Duplicates CHEMBL5194689_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194689_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194689_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194689_p7_t0.sdf

Formula	C₁₈H₁₆N₃O₃
MW	322.34
InChIKey	DYHKEGKDOOZETF-VDWYSDLVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	2.1196
PSA	79.14
MR	91.4611
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.70423
PM7_Total_Energy_ev	-3863.2697
PM7_Electronic_Energy_ev	-28696.03563
PM7_Dipole_Debye	7.25567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.687
PM7_LUMO_Energy_ev	-5.071
PM7_COSMO_Area_square_ang	328.29
PM7_COSMO_Volue_cubic_ang	370.98
PM7_Electron_Affinity_ev	5.071
PM7_Ionization_Energy_ev	11.687
PM7_Energy_Gap_ev	6.616
PM7_Global_Hardness_ev	3.308
PM7_Global_Softness_ev	0.3022974607013301
PM7_Chemical_Potential_ev	-8.379
PM7_Electronigativity_ev	8.379
PM7_Back_Donation_Energy_ev	-0.827
PM7_Electrophilicity_ev	10.611795798065296
OPENEYE_Name	(4~{Z})-2-anilino-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylene)-1~{H}-imidazol-3-ium-5-one
SMILES	c1ccc(cc1)NC2=[NH+]C(=Cc3ccc4c(c3)OCCO4)C(=O)N2
Canonical_SMILES	O=c1[nH]c([nH]/c/1=Cc1ccc2c(c1)OCCO2)Nc1ccccc1
InChI	1/C18H15N3O3/c22-17-14(20-18(21-17)19-13-4-2-1-3-5-13)10-12-6-7-15-16(11-12)24-9-8-23-15/h1-7,10-11H,8-9H2,(H2,19,20,21,22)/p+1/fC18H16N3O3/h19-21H/q+1
InChI_3D	1S/C18H16N3O3/c22-17-14(20-18(21-17)19-13-4-2-1-3-5-13)10-12-6-7-15-16(11-12)24-9-8-23-15/h1-7,10-11,19-20H,8-9H2,(H,21,22)/b14-10-
AuxInfo	1/1/N:1,2,3,5,6,4,7,17,18,16,8,9,10,13,11,12,14,15,21,19,20,22,23,24/E:(2,3)(4,5)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCN+NNOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;;s13;;s9w13;;s17;s13d15;s14s15;s10s15;d14;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s17;s18;s18;s20;s21;s19;/rC:4.4991,-.7577,0;3.5485,-1.0682,0;4.7111,.2196,0;-.7744,-2.536,0;2.8023,-.3946,0;3.965,.8932,0;-.3706,-3.4569,0;.8114,-1.8296,0;-.1833,-1.7223,0;3.0068,.5895,0;.63,-3.5562,0;1.2221,-2.7432,0;;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;2.0346,-4.5792,0;2.6267,-3.7663,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-1.2577,1.2606,0;1.0324,-4.4747,0;2.2165,-2.849,0;4.8702,-1.0927,0;3.4446,-1.5573,0;5.1871,.3728,0;-1.2715,-2.4823,0;2.3271,-.5499,0;4.071,1.3819,0;-.6645,-3.8615,0;1.1051,-1.425,0;-1.086,-.7553,0;1.8969,-5.0598,0;2.4839,-4.7986,0;2.974,-4.126,0;3.0411,-3.4864,0;.4999,2.0426,0;2.3692,1.7486,0;1.2948,-.4048,0;
Duplicates	CHEMBL5194689_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194689_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194689_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194689_p7_t0.sdf